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BioLiP

PDB CCD ID: 87S
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N2 O2
InChI: InChI=1S/C18H15ClN2O2/c1-11-15(18(20)22)10-16(21-11)14-4-2-3-5-17(14)23-13-8-6-12(19)7-9-13/h2-10,21H,1H3,(H2,20,22)
InChIKey: VYHWNVJEEBHTKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3)Cl
CACTVS 3.385Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.6Cc1c(cc([nH]1)c2ccccc2Oc3ccc(cc3)Cl)C(=O)N
Name:5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
ChEMBL: CHEMBL4098863
ZINC: ZINC000226085864
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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